# Electronic Supplementary Material (ESI) for Molecular Systems Design & Engineering.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_80n
_database_code_depnum_ccdc_archive 'CCDC 2181792'
loop_
_audit_author_name
_audit_author_address
'Boris Averkiev'
;Kansas State University
United States of America
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H26 N6 O8 Zn2, 6[C3H7NO]'
_chemical_formula_sum            'C54 H68 N12 O14 Zn2'
_chemical_formula_weight         1239.94
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         Zn2C18H14N3O4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.4068(2)
_cell_length_b                   20.0205(3)
_cell_length_c                   15.0036(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.119(2)
_cell_angle_gamma                90
_cell_volume                     3421.29(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    58803
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      77.6830
_cell_measurement_theta_min      2.1390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.204
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1296
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0989
0 0 1 0.1008
1 0 0 0.1185
-1 0 0 0.1070
0 1 -1 0.1009
0 -1 1 0.0856
0 -1 -1 0.1103
0 1 1 0.1008

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.186
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0003 0.0016 -0.9997 -0.0365 -0.0960 0.0050
0.0003 -0.0016 0.9997 0.0365 0.0960 -0.0050
1.0000 -0.0002 0.0008 0.0007 0.0146 0.1344
-1.0000 0.0002 -0.0008 -0.0007 -0.0146 -0.1344
-0.0000 1.0008 -0.9991 0.0354 -0.1231 0.0076
0.0000 -1.0008 0.9991 -0.0354 0.1231 -0.0076
-0.0005 -0.9976 -1.0002 -0.1084 -0.0688 0.0024
0.0005 0.9976 1.0002 0.1084 0.0688 -0.0024

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.0451
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            103778
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.851
_diffrn_reflns_theta_min         2.950
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00 -63.00   0.50    3.00    --  -50.20 130.00-164.00   50
  2  ω    -55.00 -24.00   0.50    3.00    --  -50.20 130.00-164.00   62
  3  ω   -100.00 -75.00   0.50    3.00    --  -50.20-130.00 122.00   50
  4  ω   -120.00 -63.00   0.50    3.00    --  -50.20-140.00 -50.00  114
  5  ω     41.00  70.00   0.50    3.00    --   50.20-130.00 122.00   58
  6  ω     49.00  74.00   0.50    3.00    --   50.20-140.00 -50.00   50
  7  ω    -26.00  23.00   0.50    3.00    --  -50.20  19.00-150.00   98
  8  ω    -25.00  23.00   0.50    3.00    --  -50.20  19.00 150.00   96
  9  ω    -39.00  21.00   0.50    3.00    --  -50.20  38.00-120.00  120
 10  ω    -24.00  23.00   0.50    3.00    --  -50.20  19.00 -60.00   94
 11  ω   -137.00-112.00   0.50   18.00    --  -84.25-130.00 122.00   50
 12  ω    -83.00 -58.00   0.50   18.00    --  -84.25 140.00   8.00   50
 13  ω   -134.00-109.00   0.50   18.00    --  -84.25-140.00 -50.00   50
 14  ω     97.00 122.00   0.50   18.00    --  105.75-140.00 -50.00   50
 15  ω    134.00 160.00   0.50   18.00    --  105.75 130.00-164.00   52
 16  ω     76.00 103.00   0.50   18.00    --  105.75-130.00 122.00   54
 17  ω     93.00 144.00   0.50   18.00    --  105.75 140.00   8.00  102
 18  ω     96.00 147.00   0.50   18.00    --  105.75 125.00  30.00  102
 19  ω     99.00 164.00   0.50   18.00    --  105.75  15.00 120.00  130
 20  ω     37.00  67.00   0.50   18.00    --  105.75 -61.00 120.00   60
 21  ω    119.00 170.00   0.50   18.00    --  105.75  15.00-180.00  102
 22  ω     45.00  72.00   0.50   18.00    --  105.75 -94.00   0.00   54
 23  ω     96.00 147.00   0.50   18.00    --  105.75 125.00-180.00  102
 24  ω     51.00 107.00   0.50   18.00    --  105.75-105.00 122.29  112
 25  ω    108.00 135.00   0.50   18.00    --  105.75  30.00-150.00   54
 26  ω     50.00  97.00   0.50   18.00    --  105.75 -94.00 -30.00   94
 27  ω     45.00 106.00   0.50   18.00    --  105.75 -94.00 -46.40  122
 28  ω     35.00 104.00   0.50   18.00    --  105.75 -94.00  60.00  138
 29  ω     45.00  92.00   0.50   18.00    --  105.75-125.00-120.00   94
 30  ω     84.00 110.00   0.50   18.00    --  105.75-125.00 -30.00   52
 31  ω     92.00 155.00   0.50   18.00    --  105.75  61.00   0.00  126
 32  ω    130.00 174.00   0.50   18.00    --  105.75 125.00-120.00   88
 33  ω     38.00  85.00   0.50   18.00    --  105.75 -77.00 -30.00   94
 34  ω     38.00  65.00   0.50   18.00    --  105.75 -61.00-120.00   54
 35  ω    128.00 166.00   0.50   18.00    --  105.75  45.00 120.00   76
 36  ω     50.00 104.00   0.50   18.00    --  105.75 -94.00 150.00  108
 37  ω     34.00  67.00   0.50   18.00    --  105.75 -61.00-180.00   66
 38  ω     37.00  72.00   0.50   18.00    --  105.75 -77.00-150.00   70
 39  ω     34.00  59.00   0.50   18.00    --  105.75 -61.00 -30.00   50
 40  ω    140.00 166.00   0.50   18.00    --  105.75  30.00-150.00   52
 41  ω     55.00 104.00   0.50   18.00    --  105.75 -94.00 -90.00   98
 42  ω     61.00 106.00   0.50   18.00    --  105.75 -94.00  90.00   90
 43  ω     34.00  59.00   0.50   18.00    --  105.75 -61.00 -90.00   50
 44  ω     56.00  83.00   0.50   18.00    --  105.75-125.00 -30.00   54
 45  ω     62.00  87.00   0.50   18.00    --  105.75-125.00 150.00   50
 46  ω     87.00 125.00   0.50   18.00    --  105.75  77.00 -60.00   76
 47  ω    151.00 178.00   0.50   18.00    --  105.75  77.00 -60.00   54
 48  ω     59.00  97.00   0.50   18.00    --  105.75 -94.00-120.00   76
 49  ω     53.00  80.00   0.50   18.00    --  105.75-125.00-180.00   54
 50  ω     36.00  68.00   0.50   18.00    --  105.75-125.00-150.00   64
 51  ω     65.00 106.00   0.50   18.00    --  105.75-125.00  60.00   82
 52  ω    101.00 126.00   0.50   18.00    --  105.75  30.00-180.00   50
 53  ω     35.00  62.00   0.50   18.00    --  105.75 -61.00  90.00   54
 54  ω    143.00 168.00   0.50   18.00    --  105.75  77.00-120.00   50
 55  ω    103.00 173.00   0.50   18.00    --  105.75  30.00 -60.00  140
 56  ω     52.00  77.00   0.50   18.00    --  105.75-130.00 123.00   50
 57  ω    -94.00 -68.00   0.50   18.00    --  -84.25 139.00   9.00   52
 58  ω   -118.00 -89.00   0.50    3.00    --  -50.45 -38.00-150.00   58
 59  ω    -26.00   7.00   0.50    3.00    --  -50.45  19.00 120.00   66
 60  ω    -26.00  23.00   0.50    3.00    --  -50.45  19.00  30.00   98
 61  ω    -77.00 -47.00   0.50    3.00    --  -50.45 -38.00-150.00   60
 62  ω    -11.00  15.00   0.50    3.00    --   50.45 -19.00  30.00   52
 63  ω    -13.00  20.00   0.50    3.00    --   50.45 -19.00 -30.00   66
 64  ω    132.00 160.00   0.50   18.00    --  105.75 125.00 -90.00   56
 65  ω    101.00 129.00   0.50   18.00    --  105.75 125.00 -90.00   56
 66  ω     46.00 105.00   0.50   18.00    --  105.75 -94.00-180.00  118
 67  ω    124.00 178.00   0.50   18.00    --  105.75 125.00 120.00  108
 68  ω     35.00  71.00   0.50   18.00    --  105.75-125.00 -90.00   72
 69  ω     86.00 111.00   0.50   18.00    --  105.75-125.00 -90.00   50
 70  ω     48.00  82.00   0.50   18.00    --  105.75-125.00  90.00   68
 71  ω     34.00  59.00   0.50   18.00    --  105.75 -61.00 -60.00   50
 72  ω     82.00 107.00   0.50   18.00    --  105.75-106.00 -35.40   50
 73  ω     50.00  83.00   0.50   18.00    --  105.75 -94.00  30.00   66
 74  ω     52.00 109.00   0.50   18.00    --  105.75 -83.00  26.69  114
 75  ω     73.00  99.00   0.50   18.00    --  105.75-125.00  30.00   52
 76  ω     96.00 122.00   0.50   18.00    --  105.75 -85.00  94.70   52
 77  ω     68.00  94.00   0.50   18.00    --  105.75 -77.00-120.00   52
 78  ω     63.00  89.00   0.50   18.00    --  105.75 -94.00-150.00   52
 79  ω     93.00 119.00   0.50   18.00    --  105.75  77.00-150.00   52
 80  ω    144.00 175.00   0.50   18.00    --  105.75  77.00-150.00   62
 81  ω     40.00  66.00   0.50   18.00    --  105.75-125.00  60.00   52
 82  ω     86.00 111.00   0.50   18.00    --  105.75-125.00  60.00   50
 83  ω    102.00 128.00   0.50   18.00    --  105.75  30.00 -30.00   52
 84  ω    129.00 155.00   0.50   18.00    --  105.75  30.00 -30.00   52
 85  ω     34.00  61.00   0.50   18.00    --  105.75 -77.00 120.00   54
 86  ω     70.00  95.00   0.50   18.00    --  105.75 -77.00 120.00   50
 87  ω     71.00  98.00   0.50   18.00    --  105.75 -94.00 -60.00   54
 88  ω     36.00  61.00   0.50   18.00    --  105.75-106.00 -35.40   50
 89  ω     99.00 136.00   0.50   18.00    --  105.75  30.00 150.00   74
 90  ω     77.00 109.00   0.50   18.00    --  105.75-112.00   2.91   64
 91  ω     84.00 109.00   0.50   18.00    --  105.75-125.00-180.00   50
 92  ω    153.00 178.00   0.50   18.00    --  105.75  30.00 150.00   50
 93  ω    101.00 136.00   0.50   18.00    --  105.75  61.00-150.00   70
 94  ω     44.00  70.00   0.50   18.00    --  105.75-112.00   2.91   52
 95  ω     36.00  61.00   0.50   18.00    --  105.75 -85.00  94.70   50
 96  ω     43.00  71.00   0.50   18.00    --  105.75-101.00 -91.09   56
 97  ω     43.00  69.00   0.50   18.00    --  105.75 -61.00-120.00   52
 98  ω     34.00  59.00   0.50   18.00    --  105.75 -61.00  30.00   50
 99  ω    102.00 154.00   0.50   18.00    --  105.75 125.00   0.00  104
100  ω     64.00 107.00   0.50   18.00    --  105.75-107.00-163.18   86
101  ω     48.00  83.00   0.50   18.00    --  105.75 -68.00-177.67   70
102  ω     38.00  64.00   0.50   18.00    --  105.75 -77.00  60.00   52
103  ω     63.00  88.00   0.50   18.00    --  105.75-125.00-150.00   50
104  ω     43.00  71.00   0.50    3.00    --   50.45  38.00 -30.00   56
105  ω    -20.00   6.00   0.50    3.00    --  -50.45  19.00   0.00   52
106  ω   -111.00 -85.00   0.50    3.00    --  -50.45 -38.00-120.00   52
107  ω    -78.00 -52.00   0.50    3.00    --  -50.45 -38.00-120.00   52
108  ω    103.00 135.00   0.50   18.00    --  105.75  15.00  30.00   64
109  ω    103.00 136.00   0.50   18.00    --  105.75  45.00-180.00   66
110  ω     38.00  64.00   0.50   18.00    --  105.75 -62.00-167.00   52
111  ω     41.00  67.00   0.50   18.00    --  105.75 -77.00 -90.00   52
112  ω     50.00  76.00   0.50   18.00    --  105.75 -77.00 -60.00   52
113  ω     42.00  68.00   0.50   18.00    --  105.75 -61.00  90.00   52
114  ω     35.00  67.00   0.50   18.00    --  105.75 -77.00  30.00   64
115  ω     79.00 105.00   0.50   18.00    --  105.75 -94.00  30.00   52
116  ω     34.00  59.00   0.50   18.00    --  105.75 -61.00  60.00   50
117  ω     34.00  59.00   0.50   18.00    --  105.75 -77.00-180.00   50
118  ω     61.00  87.00   0.50   18.00    --  105.75 -77.00-180.00   52
119  ω    118.00 144.00   0.50   18.00    --  105.75   0.00-120.00   52
120  ω    137.00 163.00   0.50   18.00    --  105.75 125.00 -30.00   52
121  ω    101.00 127.00   0.50   18.00    --  105.75  77.00 150.00   52
122  ω     35.00  61.00   0.50   18.00    --  105.75 -61.00 -60.00   52
123  ω    141.00 166.00   0.50   18.00    --  105.75 125.00 -60.00   50
124  ω    101.00 127.00   0.50   18.00    --  105.75  15.00 -30.00   52
125  ω    133.00 159.00   0.50   18.00    --  105.75  15.00 -30.00   52
126  ω    104.00 130.00   0.50   18.00    --  105.75  15.00 150.00   52
127  ω     64.00  90.00   0.50   18.00    --  105.75 -77.00 -30.00   52
128  ω     39.00  65.00   0.50   18.00    --  105.75 -77.00   0.00   52
129  ω     80.00 105.00   0.50   18.00    --  105.75 -77.00 150.00   50
130  ω     81.00 106.00   0.50   18.00    --  105.75 -94.00   0.00   50
131  ω     47.00  73.00   0.50   18.00    --  105.75-125.00 -60.00   52
132  ω     38.00  64.00   0.50   18.00    --  105.75-125.00 -30.00   52
133  ω    112.00 138.00   0.50   18.00    --  105.75  30.00  90.00   52
134  ω    103.00 129.00   0.50   18.00    --  105.75  45.00 150.00   52
135  ω     80.00 107.00   0.50   18.00    --  105.75   0.00-120.00   54
136  ω    149.00 175.00   0.50   18.00    --  105.75  15.00  30.00   52
137  ω     93.00 118.00   0.50   18.00    --  105.75  61.00 -60.00   50
138  ω    100.00 126.00   0.50   18.00    --  105.75  77.00  60.00   52
139  ω    142.00 178.00   0.50   18.00    --  105.75  30.00  60.00   72
140  ω    108.00 136.00   0.50   18.00    --  105.75  30.00  60.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0006729000
_diffrn_orient_matrix_UB_12      0.0719447000
_diffrn_orient_matrix_UB_13      0.0365932000
_diffrn_orient_matrix_UB_21      0.0145471000
_diffrn_orient_matrix_UB_22      -0.0272299000
_diffrn_orient_matrix_UB_23      0.0959615000
_diffrn_orient_matrix_UB_31      0.1344409000
_diffrn_orient_matrix_UB_32      0.0025909000
_diffrn_orient_matrix_UB_33      -0.0050221000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.945
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.989
_reflns_number_gt                13112
_reflns_number_total             14292
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.54a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         14292
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+3.0826P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1395
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          
;
 The initial structure solution clearly revealed the Zn atoms and all ligands,
 with exception of amino-groups of aminoterephthalic acid (BDC-NH2).The 
 positions of amino-groups were obtained from residual electron density peaks.
 Several attempts to refine the structure as centrosymmetric in P21/c group 
 resulted in very high R1-factor above 20%. 
 The best results were obtained in P21 space group. The major fragments of the 
 structure obey approximate P21/c symmetry, however the positions of 
 amino-groups at different BDC-NH2 fragment are not related by inversion 
 center, lowering the symmetry to P21. 
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(2)
 0.48(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Restrained distances
 C18-C15
 1.5 with sigma of 0.003
4. Uiso/Uaniso restraints and constraints
Uanis(N3) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
5. Others
 Sof(H24)=Sof(N3)=Sof(H3A)=Sof(H3B)=1-FVAR(1)
 Sof(H23)=Sof(N4)=Sof(H4A)=Sof(H4B)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C6'(H6'), C7'(H7'), C2'(H2'), C4'(H4'), C16(H16), C1'(H1'),
 C5'(H5'), C9'(H9'), C10'(H10'), C24(H24), C2(H2), C6(H6), C1(H1), C10(H10),
 C4(H4), C14(H14), C7(H7), C9(H9), C5(H5), C26(H26), C13(H13), C27(H27)
6.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.49133(6) 0.58583(3) 0.34861(5) 0.04110(19) Uani 1 1 d . . . . .
Zn2 Zn 0.52052(6) 0.45381(3) 0.15127(6) 0.0439(2) Uani 1 1 d . . . . .
N1' N 0.6743(3) 0.5846(2) 0.3504(3) 0.0350(9) Uani 1 1 d . . . . .
N2' N 1.3068(4) 0.5780(2) 0.3458(3) 0.0440(11) Uani 1 1 d . . . . .
O21 O 0.4876(3) 0.49379(19) 0.4104(4) 0.0514(11) Uani 1 1 d . . . . .
O12 O 0.4772(4) 0.5878(2) 0.2121(3) 0.0494(9) Uani 1 1 d . . . . .
C3' C 0.9282(4) 0.5829(3) 0.3496(4) 0.0352(10) Uani 1 1 d . . . . .
C17 C 0.4795(7) 0.7153(2) 0.1338(4) 0.0510(15) Uani 1 1 d . . . . .
N1 N 0.3308(4) 0.4535(2) 0.1534(3) 0.0396(10) Uani 1 1 d . . . . .
C8' C 1.0586(4) 0.5825(3) 0.3464(4) 0.0429(12) Uani 1 1 d . . . . .
O23 O 0.5054(3) 0.1939(3) 0.6472(3) 0.0545(12) Uani 1 1 d . . . . .
C23 C 0.5008(4) 0.3698(3) 0.5137(4) 0.0417(12) Uani 1 1 d . . . . .
H23 H 0.5014 0.4095 0.5484 0.050 Uiso 0.863(12) 1 calc R U P A 1
N2 N -0.2922(4) 0.4532(2) 0.1559(4) 0.0429(11) Uani 1 1 d . . . . .
C6' C 1.2378(5) 0.6259(3) 0.3045(5) 0.0531(15) Uani 1 1 d . . . . .
H6' H 1.2760 0.6623 0.2778 0.064 Uiso 1 1 calc R U . . .
C7' C 1.1152(5) 0.6251(3) 0.2989(6) 0.0602(19) Uani 1 1 d . . . . .
H7' H 1.0730 0.6555 0.2605 0.072 Uiso 1 1 calc R U . . .
C2' C 0.8599(5) 0.6128(3) 0.2839(4) 0.0456(12) Uani 1 1 d . . . . .
H2' H 0.8943 0.6311 0.2330 0.055 Uiso 1 1 calc R U . . .
O14 O 0.4693(4) 0.8963(3) -0.0108(4) 0.0650(14) Uani 1 1 d . . . . .
C4' C 0.8615(5) 0.5361(3) 0.3949(5) 0.0534(16) Uani 1 1 d . . . . .
H4' H 0.9016 0.5009 0.4264 0.064 Uiso 1 1 calc R U . . .
O11 O 0.5170(4) 0.5384(2) 0.0904(4) 0.0582(12) Uani 1 1 d . . . . .
C22 C 0.4967(4) 0.3762(3) 0.4129(4) 0.0405(12) Uani 1 1 d . . . . .
C16 C 0.4742(5) 0.7732(3) 0.0754(5) 0.0513(15) Uani 1 1 d . . . . .
H16 H 0.4668 0.8148 0.1050 0.062 Uiso 1 1 calc R U . . .
C1' C 0.7337(6) 0.6164(3) 0.2925(5) 0.0523(15) Uani 1 1 d . . . . .
H1' H 0.6907 0.6447 0.2519 0.063 Uiso 1 1 calc R U . . .
C5' C 0.7474(6) 0.5386(3) 0.3959(5) 0.0543(15) Uani 1 1 d . . . . .
H5' H 0.7105 0.5060 0.4309 0.065 Uiso 1 1 calc R U . . .
C9' C 1.1198(6) 0.5243(3) 0.3846(4) 0.0496(14) Uani 1 1 d . . . . .
H9' H 1.0799 0.4865 0.4063 0.060 Uiso 1 1 calc R U . . .
C21 C 0.4942(5) 0.4429(4) 0.3685(5) 0.0554(17) Uani 1 1 d . . . . .
C10' C 1.2442(7) 0.5291(3) 0.3863(5) 0.0631(19) Uani 1 1 d . . . . .
H10' H 1.2879 0.4955 0.4183 0.076 Uiso 1 1 calc R U . . .
O24 O 0.5040(3) 0.13612(19) 0.5124(3) 0.0455(9) Uani 1 1 d . . . . .
C24 C 0.5034(5) 0.3120(3) 0.5555(5) 0.0474(13) Uani 1 1 d . . . . .
H24 H 0.5051 0.3108 0.6189 0.057 Uiso 0.137(12) 1 calc R U P A 2
O13 O 0.4830(4) 0.8434(2) -0.1401(4) 0.0592(13) Uani 1 1 d . . . . .
C25 C 0.5037(5) 0.2503(3) 0.5056(4) 0.0403(11) Uani 1 1 d . . . . .
O22 O 0.5262(4) 0.4392(2) 0.2865(3) 0.0531(10) Uani 1 1 d . . . . .
C11 C 0.4934(5) 0.5914(3) 0.1311(4) 0.0461(13) Uani 1 1 d . . . . .
C8 C -0.0389(4) 0.4534(3) 0.1539(4) 0.0380(11) Uani 1 1 d . . . . .
C3 C 0.0852(4) 0.4508(3) 0.1582(4) 0.0397(11) Uani 1 1 d . . . . .
C2 C 0.1559(5) 0.4051(3) 0.2030(5) 0.0500(14) Uani 1 1 d . . . . .
H2 H 0.1212 0.3706 0.2359 0.060 Uiso 1 1 calc R U . . .
C15 C 0.4776(8) 0.7767(4) -0.0031(6) 0.073(2) Uani 1 1 d D . . . .
C12 C 0.4865(5) 0.6577(3) 0.0821(5) 0.0488(14) Uani 1 1 d . . . . .
C18 C 0.4832(5) 0.8393(3) -0.0592(5) 0.0579(17) Uani 1 1 d D . . . .
C28 C 0.5050(5) 0.1886(3) 0.5632(6) 0.062(2) Uani 1 1 d . . . . .
C6 C -0.2293(6) 0.4206(4) 0.2185(5) 0.0547(15) Uani 1 1 d . . . . .
H6 H -0.2678 0.3960 0.2624 0.066 Uiso 1 1 calc R U . . .
C1 C 0.2766(5) 0.4083(4) 0.2010(6) 0.067(2) Uani 1 1 d . . . . .
H1 H 0.3227 0.3770 0.2351 0.080 Uiso 1 1 calc R U . . .
C10 C -0.2299(5) 0.4823(2) 0.0923(4) 0.0434(12) Uani 1 1 d . . . . .
H10 H -0.2746 0.5040 0.0454 0.052 Uiso 1 1 calc R U . . .
C4 C 0.1374(5) 0.4911(2) 0.0918(5) 0.0465(13) Uani 1 1 d . . . . .
H4 H 0.0920 0.5166 0.0491 0.056 Uiso 1 1 calc R U . . .
C14 C 0.4861(5) 0.7162(3) -0.0494(4) 0.0421(12) Uani 1 1 d . . . . .
H14 H 0.4906 0.7196 -0.1122 0.050 Uiso 1 1 calc R U . . .
C7 C -0.1061(6) 0.4222(4) 0.2208(5) 0.0555(16) Uani 1 1 d . . . . .
H7 H -0.0644 0.4012 0.2697 0.067 Uiso 1 1 calc R U . . .
C9 C -0.1105(5) 0.4846(2) 0.0870(5) 0.0467(13) Uani 1 1 d . . . . .
H9 H -0.0766 0.5069 0.0388 0.056 Uiso 1 1 calc R U . . .
C5 C 0.2583(6) 0.4900(3) 0.0948(5) 0.0526(15) Uani 1 1 d . . . . .
H5 H 0.2955 0.5170 0.0525 0.063 Uiso 1 1 calc R U . . .
N3 N 0.504(3) 0.4267(15) 0.560(2) 0.032(8) Uani 0.137(12) 1 d . U P A 2
H3A H 0.5082 0.4256 0.6189 0.038 Uiso 0.137(12) 1 calc R U P A 2
H3B H 0.5024 0.4653 0.5321 0.038 Uiso 0.137(12) 1 calc R U P A 2
C26 C 0.5009(5) 0.2556(3) 0.4096(4) 0.0450(13) Uani 1 1 d . . . . .
H26 H 0.5017 0.2162 0.3745 0.054 Uiso 1 1 calc R U . . .
C13 C 0.4886(7) 0.6516(3) -0.0142(4) 0.0573(17) Uani 1 1 d . . . . .
H13 H 0.4913 0.6112 -0.0472 0.069 Uiso 1 1 calc R U . . .
N4 N 0.5051(5) 0.3238(3) 0.6508(3) 0.0423(15) Uani 0.863(12) 1 d . . P A 1
H4A H 0.5044 0.3649 0.6714 0.051 Uiso 0.863(12) 1 calc R U P A 1
H4B H 0.5070 0.2898 0.6881 0.051 Uiso 0.863(12) 1 calc R U P A 1
C27 C 0.4972(6) 0.3160(3) 0.3687(5) 0.0492(14) Uani 1 1 d . . . . .
H27 H 0.4947 0.3168 0.3053 0.059 Uiso 1 1 calc R U . . .
N5 N 0.4584(5) 0.7253(5) 0.2189(6) 0.094(3) Uani 1 1 d . . . . .
H5A H 0.4454 0.6911 0.2538 0.112 Uiso 1 1 calc R U . . .
H5B H 0.4573 0.7662 0.2404 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N1' 2.086(4) . ?
Zn1 N2' 2.109(5) 1_455 ?
Zn1 O21 2.064(4) . ?
Zn1 O12 2.046(5) . ?
Zn1 O23 2.166(6) 2_656 ?
Zn1 O24 2.314(4) 2_656 ?
Zn1 C28 2.446(8) 2_656 ?
Zn2 N1 2.166(4) . ?
Zn2 N2 2.134(4) 1_655 ?
Zn2 O14 2.409(6) 2_645 ?
Zn2 O11 1.924(5) . ?
Zn2 O13 2.218(5) 2_645 ?
Zn2 O22 2.047(5) . ?
N1' C1' 1.297(8) . ?
N1' C5' 1.396(7) . ?
N2' Zn1 2.109(5) 1_655 ?
N2' C6' 1.366(7) . ?
N2' C10' 1.374(8) . ?
O21 C21 1.201(8) . ?
O12 C11 1.242(7) . ?
C3' C8' 1.491(7) . ?
C3' C2' 1.362(8) . ?
C3' C4' 1.405(7) . ?
C17 C16 1.452(9) . ?
C17 C12 1.396(9) . ?
C17 N5 1.327(10) . ?
N1 C1 1.326(9) . ?
N1 C5 1.383(8) . ?
C8' C7' 1.305(8) . ?
C8' C9' 1.459(8) . ?
O23 Zn1 2.166(6) 2_646 ?
O23 C28 1.265(10) . ?
C23 H23 0.9500 . ?
C23 C22 1.515(8) . ?
C23 C24 1.316(8) . ?
C23 N3 1.34(3) . ?
N2 Zn2 2.134(4) 1_455 ?
N2 C6 1.322(8) . ?
N2 C10 1.353(8) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.398(8) . ?
C7' H7' 0.9500 . ?
C2' H2' 0.9500 . ?
C2' C1' 1.454(9) . ?
O14 Zn2 2.409(6) 2_655 ?
O14 C18 1.367(9) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.304(9) . ?
O11 C11 1.260(8) . ?
C22 C21 1.492(10) . ?
C22 C27 1.377(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.183(11) . ?
C1' H1' 0.9500 . ?
C5' H5' 0.9500 . ?
C9' H9' 0.9500 . ?
C9' C10' 1.422(10) . ?
C21 O22 1.304(8) . ?
C10' H10' 0.9500 . ?
O24 Zn1 2.314(4) 2_646 ?
O24 C28 1.298(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.445(8) . ?
C24 N4 1.448(8) . ?
O13 Zn2 2.218(5) 2_655 ?
O13 C18 1.216(9) . ?
C25 C28 1.506(9) . ?
C25 C26 1.443(9) . ?
C11 C12 1.516(9) . ?
C8 C3 1.415(7) . ?
C8 C7 1.438(8) . ?
C8 C9 1.405(8) . ?
C3 C2 1.371(8) . ?
C3 C4 1.436(8) . ?
C2 H2 0.9500 . ?
C2 C1 1.380(9) . ?
C15 C18 1.513(4) . ?
C15 C14 1.402(11) . ?
C12 C13 1.451(9) . ?
C28 Zn1 2.446(8) 2_646 ?
C6 H6 0.9500 . ?
C6 C7 1.405(10) . ?
C1 H1 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.369(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.396(8) . ?
C7 H7 0.9500 . ?
C9 H9 0.9500 . ?
C5 H5 0.9500 . ?
N3 H3A 0.8800 . ?
N3 H3B 0.8800 . ?
C26 H26 0.9500 . ?
C26 C27 1.355(8) . ?
C13 H13 0.9500 . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
C27 H27 0.9500 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1' Zn1 N2' 175.06(19) . 1_455 ?
N1' Zn1 O23 89.77(16) . 2_656 ?
N1' Zn1 O24 91.12(15) . 2_656 ?
N1' Zn1 C28 90.87(18) . 2_656 ?
N2' Zn1 O23 95.17(16) 1_455 2_656 ?
N2' Zn1 O24 91.40(17) 1_455 2_656 ?
N2' Zn1 C28 93.50(19) 1_455 2_656 ?
O21 Zn1 N1' 91.63(17) . . ?
O21 Zn1 N2' 84.16(16) . 1_455 ?
O21 Zn1 O23 151.63(18) . 2_656 ?
O21 Zn1 O24 89.07(18) . 2_656 ?
O21 Zn1 C28 120.6(2) . 2_656 ?
O12 Zn1 N1' 92.16(17) . . ?
O12 Zn1 N2' 87.53(18) . 1_455 ?
O12 Zn1 O21 117.65(19) . . ?
O12 Zn1 O23 90.59(16) . 2_656 ?
O12 Zn1 O24 152.95(16) . 2_656 ?
O12 Zn1 C28 121.6(2) . 2_656 ?
O23 Zn1 O24 62.57(14) 2_656 2_656 ?
O23 Zn1 C28 31.1(2) 2_656 2_656 ?
O24 Zn1 C28 31.5(2) 2_656 2_656 ?
N1 Zn2 O14 96.15(17) . 2_645 ?
N1 Zn2 O13 89.11(18) . 2_645 ?
N2 Zn2 N1 177.25(19) 1_655 . ?
N2 Zn2 O14 85.98(17) 1_655 2_645 ?
N2 Zn2 O13 90.59(16) 1_655 2_645 ?
O11 Zn2 N1 90.81(17) . . ?
O11 Zn2 N2 90.91(17) . 1_655 ?
O11 Zn2 O14 90.4(2) . 2_645 ?
O11 Zn2 O13 147.4(2) . 2_645 ?
O11 Zn2 O22 126.5(2) . . ?
O13 Zn2 O14 57.3(2) 2_645 2_645 ?
O22 Zn2 N1 87.88(18) . . ?
O22 Zn2 N2 89.4(2) . 1_655 ?
O22 Zn2 O14 142.94(18) . 2_645 ?
O22 Zn2 O13 86.1(2) . 2_645 ?
C1' N1' Zn1 123.0(4) . . ?
C1' N1' C5' 109.3(5) . . ?
C5' N1' Zn1 125.8(4) . . ?
C6' N2' Zn1 120.5(4) . 1_655 ?
C6' N2' C10' 113.6(6) . . ?
C10' N2' Zn1 125.9(4) . 1_655 ?
C21 O21 Zn1 121.2(5) . . ?
C11 O12 Zn1 166.8(4) . . ?
C2' C3' C8' 120.8(5) . . ?
C2' C3' C4' 109.9(5) . . ?
C4' C3' C8' 125.4(5) . . ?
C12 C17 C16 109.0(6) . . ?
N5 C17 C16 117.2(7) . . ?
N5 C17 C12 132.8(7) . . ?
C1 N1 Zn2 120.3(4) . . ?
C1 N1 C5 115.1(5) . . ?
C5 N1 Zn2 123.5(4) . . ?
C7' C8' C3' 122.5(5) . . ?
C7' C8' C9' 119.8(5) . . ?
C9' C8' C3' 116.6(5) . . ?
C28 O23 Zn1 86.8(4) . 2_646 ?
C22 C23 H23 118.3 . . ?
C24 C23 H23 118.3 . . ?
C24 C23 C22 123.3(6) . . ?
C24 C23 N3 120.1(14) . . ?
N3 C23 C22 116.5(14) . . ?
C6 N2 Zn2 122.0(4) . 1_455 ?
C6 N2 C10 115.4(5) . . ?
C10 N2 Zn2 122.5(4) . 1_455 ?
N2' C6' H6' 117.6 . . ?
N2' C6' C7' 124.7(6) . . ?
C7' C6' H6' 117.6 . . ?
C8' C7' C6' 119.8(6) . . ?
C8' C7' H7' 120.1 . . ?
C6' C7' H7' 120.1 . . ?
C3' C2' H2' 120.4 . . ?
C3' C2' C1' 119.2(5) . . ?
C1' C2' H2' 120.4 . . ?
C18 O14 Zn2 85.5(4) . 2_655 ?
C3' C4' H4' 118.4 . . ?
C5' C4' C3' 123.2(6) . . ?
C5' C4' H4' 118.4 . . ?
C11 O11 Zn2 120.7(5) . . ?
C21 C22 C23 121.4(5) . . ?
C27 C22 C23 113.9(5) . . ?
C27 C22 C21 124.7(5) . . ?
C17 C16 H16 114.9 . . ?
C15 C16 C17 130.3(7) . . ?
C15 C16 H16 114.9 . . ?
N1' C1' C2' 126.2(6) . . ?
N1' C1' H1' 116.9 . . ?
C2' C1' H1' 116.9 . . ?
N1' C5' H5' 116.9 . . ?
C4' C5' N1' 126.1(6) . . ?
C4' C5' H5' 116.9 . . ?
C8' C9' H9' 122.9 . . ?
C10' C9' C8' 114.2(5) . . ?
C10' C9' H9' 122.9 . . ?
O21 C21 C22 121.7(6) . . ?
O21 C21 O22 124.8(7) . . ?
O22 C21 C22 111.8(6) . . ?
N2' C10' C9' 125.6(6) . . ?
N2' C10' H10' 117.2 . . ?
C9' C10' H10' 117.2 . . ?
C28 O24 Zn1 79.9(4) . 2_646 ?
C23 C24 H24 119.8 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 N4 109.1(6) . . ?
C25 C24 H24 119.8 . . ?
C25 C24 N4 130.6(6) . . ?
C18 O13 Zn2 98.1(4) . 2_655 ?
C24 C25 C28 113.8(6) . . ?
C26 C25 C24 117.0(5) . . ?
C26 C25 C28 129.2(6) . . ?
C21 O22 Zn2 158.6(4) . . ?
O12 C11 O11 118.2(6) . . ?
O12 C11 C12 121.3(5) . . ?
O11 C11 C12 120.6(6) . . ?
C3 C8 C7 121.5(6) . . ?
C9 C8 C3 126.1(5) . . ?
C9 C8 C7 112.4(5) . . ?
C8 C3 C4 113.6(5) . . ?
C2 C3 C8 127.4(5) . . ?
C2 C3 C4 117.3(5) . . ?
C3 C2 H2 119.3 . . ?
C3 C2 C1 121.3(6) . . ?
C1 C2 H2 119.3 . . ?
C16 C15 C18 127.5(8) . . ?
C16 C15 C14 116.6(6) . . ?
C14 C15 C18 115.7(7) . . ?
C17 C12 C11 117.2(6) . . ?
C17 C12 C13 128.8(6) . . ?
C13 C12 C11 114.0(5) . . ?
O14 C18 C15 112.7(7) . . ?
O13 C18 O14 118.7(6) . . ?
O13 C18 C15 127.8(7) . . ?
O23 C28 Zn1 62.1(4) . 2_646 ?
O23 C28 O24 130.8(7) . . ?
O23 C28 C25 120.1(6) . . ?
O24 C28 Zn1 68.6(4) . 2_646 ?
O24 C28 C25 109.1(7) . . ?
C25 C28 Zn1 177.7(6) . 2_646 ?
N2 C6 H6 119.7 . . ?
N2 C6 C7 120.6(6) . . ?
C7 C6 H6 119.7 . . ?
N1 C1 C2 122.5(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
N2 C10 H10 116.0 . . ?
N2 C10 C9 128.1(6) . . ?
C9 C10 H10 116.0 . . ?
C3 C4 H4 122.5 . . ?
C5 C4 C3 114.9(5) . . ?
C5 C4 H4 122.5 . . ?
C15 C14 H14 116.1 . . ?
C13 C14 C15 127.8(6) . . ?
C13 C14 H14 116.1 . . ?
C8 C7 H7 117.9 . . ?
C6 C7 C8 124.3(6) . . ?
C6 C7 H7 117.9 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(6) . . ?
C10 C9 H9 120.5 . . ?
N1 C5 H5 116.9 . . ?
C4 C5 N1 126.2(6) . . ?
C4 C5 H5 116.9 . . ?
C23 N3 H3A 120.0 . . ?
C23 N3 H3B 120.0 . . ?
H3A N3 H3B 120.0 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.1(5) . . ?
C27 C26 H26 119.4 . . ?
C12 C13 H13 126.3 . . ?
C14 C13 C12 107.4(6) . . ?
C14 C13 H13 126.3 . . ?
C24 N4 H4A 120.0 . . ?
C24 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C22 C27 H27 117.9 . . ?
C26 C27 C22 124.3(6) . . ?
C26 C27 H27 117.9 . . ?
C17 N5 H5A 120.0 . . ?
C17 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1' C1' C2' -173.5(5) . . . . ?
Zn1 N1' C5' C4' 177.5(6) . . . . ?
Zn1 N2' C6' C7' 179.8(6) 1_655 . . . ?
Zn1 N2' C10' C9' 179.6(5) 1_655 . . . ?
Zn1 O21 C21 C22 177.4(4) . . . . ?
Zn1 O21 C21 O22 13.8(8) . . . . ?
Zn1 O12 C11 O11 90.5(18) . . . . ?
Zn1 O12 C11 C12 -89(2) . . . . ?
Zn1 O23 C28 O24 1.4(6) 2_646 . . . ?
Zn1 O23 C28 C25 -179.5(5) 2_646 . . . ?
Zn1 O24 C28 O23 -1.3(6) 2_646 . . . ?
Zn1 O24 C28 C25 179.5(4) 2_646 . . . ?
Zn2 N1 C1 C2 -178.5(6) . . . . ?
Zn2 N1 C5 C4 178.9(5) . . . . ?
Zn2 N2 C6 C7 -178.8(5) 1_455 . . . ?
Zn2 N2 C10 C9 -179.0(4) 1_455 . . . ?
Zn2 O14 C18 O13 -6.1(5) 2_655 . . . ?
Zn2 O14 C18 C15 -176.8(5) 2_655 . . . ?
Zn2 O11 C11 O12 2.8(7) . . . . ?
Zn2 O11 C11 C12 -177.9(4) . . . . ?
Zn2 O13 C18 O14 6.6(5) 2_655 . . . ?
Zn2 O13 C18 C15 175.8(6) 2_655 . . . ?
N2' C6' C7' C8' 11.1(12) . . . . ?
O21 C21 O22 Zn2 -63.5(14) . . . . ?
O12 C11 C12 C17 9.7(9) . . . . ?
O12 C11 C12 C13 -170.5(6) . . . . ?
C3' C8' C7' C6' 174.5(6) . . . . ?
C3' C8' C9' C10' -175.1(6) . . . . ?
C3' C2' C1' N1' -11.7(10) . . . . ?
C3' C4' C5' N1' 3.1(12) . . . . ?
C17 C16 C15 C18 -173.6(7) . . . . ?
C17 C16 C15 C14 1.3(13) . . . . ?
C17 C12 C13 C14 1.9(11) . . . . ?
C8' C3' C2' C1' -175.6(5) . . . . ?
C8' C3' C4' C5' 179.9(7) . . . . ?
C8' C9' C10' N2' -9.0(10) . . . . ?
C23 C22 C21 O21 -4.9(8) . . . . ?
C23 C22 C21 O22 160.7(5) . . . . ?
C23 C22 C27 C26 0.0(9) . . . . ?
C23 C24 C25 C28 -179.1(5) . . . . ?
C23 C24 C25 C26 -0.1(8) . . . . ?
N2 C6 C7 C8 -5.1(11) . . . . ?
N2 C10 C9 C8 0.2(8) . . . . ?
C6' N2' C10' C9' 2.7(10) . . . . ?
C7' C8' C9' C10' 16.4(9) . . . . ?
C2' C3' C8' C7' 20.6(9) . . . . ?
C2' C3' C8' C9' -147.6(6) . . . . ?
C2' C3' C4' C5' -22.5(10) . . . . ?
C4' C3' C8' C7' 175.9(7) . . . . ?
C4' C3' C8' C9' 7.7(9) . . . . ?
C4' C3' C2' C1' 25.6(8) . . . . ?
O11 C11 C12 C17 -169.6(6) . . . . ?
O11 C11 C12 C13 10.2(8) . . . . ?
C22 C23 C24 C25 0.6(8) . . . . ?
C22 C23 C24 N4 -179.1(4) . . . . ?
C22 C21 O22 Zn2 131.4(11) . . . . ?
C16 C17 C12 C11 179.8(5) . . . . ?
C16 C17 C12 C13 0.0(11) . . . . ?
C16 C15 C18 O14 -7.7(11) . . . . ?
C16 C15 C18 O13 -177.4(8) . . . . ?
C16 C15 C14 C13 1.4(12) . . . . ?
C1' N1' C5' C4' 12.9(10) . . . . ?
C5' N1' C1' C2' -8.4(9) . . . . ?
C9' C8' C7' C6' -17.6(11) . . . . ?
C21 C22 C27 C26 179.2(6) . . . . ?
C10' N2' C6' C7' -3.1(11) . . . . ?
C24 C23 C22 C21 -179.8(5) . . . . ?
C24 C23 C22 C27 -0.6(8) . . . . ?
C24 C25 C28 O23 0.1(8) . . . . ?
C24 C25 C28 O24 179.4(5) . . . . ?
C24 C25 C26 C27 -0.5(8) . . . . ?
C25 C26 C27 C22 0.6(10) . . . . ?
C11 C12 C13 C14 -177.9(5) . . . . ?
C8 C3 C2 C1 179.6(7) . . . . ?
C8 C3 C4 C5 179.5(5) . . . . ?
C3 C8 C7 C6 -177.4(6) . . . . ?
C3 C8 C9 C10 179.7(5) . . . . ?
C3 C2 C1 N1 -2.9(12) . . . . ?
C3 C4 C5 N1 1.3(9) . . . . ?
C2 C3 C4 C5 -14.2(8) . . . . ?
C15 C14 C13 C12 -2.7(11) . . . . ?
C12 C17 C16 C15 -1.8(12) . . . . ?
C18 C15 C14 C13 176.9(6) . . . . ?
C28 C25 C26 C27 178.3(6) . . . . ?
C6 N2 C10 C9 -3.0(8) . . . . ?
C1 N1 C5 C4 10.8(10) . . . . ?
C10 N2 C6 C7 5.1(9) . . . . ?
C4 C3 C2 C1 15.5(10) . . . . ?
C14 C15 C18 O14 177.3(6) . . . . ?
C14 C15 C18 O13 7.6(11) . . . . ?
C7 C8 C3 C2 22.2(9) . . . . ?
C7 C8 C3 C4 -173.2(5) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C9 C8 C3 C2 -157.2(6) . . . . ?
C9 C8 C3 C4 7.4(8) . . . . ?
C9 C8 C7 C6 2.1(9) . . . . ?
C5 N1 C1 C2 -10.0(11) . . . . ?
N3 C23 C22 C21 -1.2(16) . . . . ?
N3 C23 C22 C27 178.0(15) . . . . ?
N3 C23 C24 C25 -177.9(15) . . . . ?
C26 C25 C28 O23 -178.8(5) . . . . ?
C26 C25 C28 O24 0.5(8) . . . . ?
N4 C24 C25 C28 0.6(9) . . . . ?
N4 C24 C25 C26 179.6(6) . . . . ?
C27 C22 C21 O21 176.0(6) . . . . ?
C27 C22 C21 O22 -18.5(8) . . . . ?
N5 C17 C16 C15 -171.5(8) . . . . ?
N5 C17 C12 C11 -12.8(12) . . . . ?
N5 C17 C12 C13 167.4(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 491 electrons were 
found in a volume of 2106Å³ in 1 void per unit cell. 
This is consistent with the presence of 12[C3H7NO] per Unit Cell 
which account for 480 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.168 -0.240 -0.441 2105.8 491.3 '12 DMF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_special_details  ?
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
;
_oxdiff_exptl_absorpt_empirical_full_max 1.493
_oxdiff_exptl_absorpt_empirical_full_min 0.613
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(2)
2 0.48(2)
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_378a_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2181793'
loop_
_audit_author_name
_audit_author_address
'Boris Averkiev'
;Kansas State University
United States of America
;
_audit_update_record             
;
2024-02-22 deposited with the CCDC.	2024-03-15 downloaded from the CCDC.
;
_audit_creation_date             2024-02-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H20 N2 O10 Zn2, 9.667[C3H7NO]'
_chemical_formula_sum            'C57 H87.67 N11.67 O19.67 Zn2'
_chemical_formula_weight         1381.89
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         Zn2O10N2C28H18
_chemical_oxdiff_usercomment     'crystal from 375b'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           149
_space_group_name_H-M_alt        'P 3 1 2'
_space_group_name_Hall           'P 3 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, -z'
'-x+y, y, -z'
'x, x-y, -z'

_cell_length_a                   21.4634(7)
_cell_length_b                   21.4634(7)
_cell_length_c                   16.1290(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6434.8(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    12612
_cell_measurement_temperature    210.00(10)
_cell_measurement_theta_max      77.1060
_cell_measurement_theta_min      2.3640
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.620
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2186
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            34564
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.767
_diffrn_reflns_theta_min         2.377
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      210.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00   2.00   0.50   30.00    --   28.98 -42.00 106.00   86
  2  ω    -94.00 -51.00   0.50   30.00    --  -29.30-161.00-115.00   86
  3  ω    -93.00 -20.00   0.50   30.00    --  -29.30 -42.00 106.00  146
  4  ω   -100.00 -21.00   0.50   30.00    --  -29.30 -57.00-150.00  158
  5  ω    -84.00 -11.00   0.50   30.00    --  -29.30 -77.00 120.00  146
  6  ω    -82.00 -49.00   0.50   30.00    --  -29.30-178.00 120.00   66
  7  ω    -42.00  31.00   0.50   30.00    --  -29.30  57.00 150.00  146
  8  ω    -87.00 -41.00   0.50   30.00    --  -29.30-178.00-180.00   92
  9  ω     87.00 170.00   0.50  160.00    --  105.75 137.00-159.00  166
 10  ω    -41.00 -15.00   0.50  160.00    --  -84.25  38.00 -60.00   52
 11  ω    -40.00 -14.00   0.50  160.00    --  -84.25  38.00-150.00   52
 12  ω    -43.00 -18.00   0.50  160.00    --  -84.25  38.00  30.00   50
 13  ω     39.00  96.00   0.50  160.00    --  105.75 -77.00 120.00  114
 14  ω    115.00 161.00   0.50  160.00    --  105.75  17.00  33.00   92
 15  ω     53.00 105.00   0.50  160.00    --  105.75 -99.00 -60.00  104
 16  ω    -66.00 -40.00   0.50   30.00    --  -50.45  77.00 120.00   52
 17  ω    -21.00   5.00   0.50   30.00    --  -50.45  19.00 -90.00   52
 18  ω    -13.00  25.00   0.50   30.00    --   50.45 -19.00 -30.00   76
 19  ω    -58.00 -18.00   0.50  160.00    --  -84.25  57.00 -30.00   80
 20  ω    -42.00 -29.50   0.50  160.00    --  -84.25  38.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0372605000
_diffrn_orient_matrix_UB_12      -0.0812659000
_diffrn_orient_matrix_UB_13      -0.0182252000
_diffrn_orient_matrix_UB_21      0.0179092000
_diffrn_orient_matrix_UB_22      0.0161222000
_diffrn_orient_matrix_UB_23      -0.0928764000
_diffrn_orient_matrix_UB_31      0.0717733000
_diffrn_orient_matrix_UB_32      0.0015835000
_diffrn_orient_matrix_UB_33      0.0133541000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.910
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.943
_reflns_number_gt                4547
_reflns_number_total             8137
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_solution    'XT (Sheldrick, 2015a)'
_computing_structure_refinement  'XL (Sheldrick, 2015b)'
_refine_diff_density_max         1.916
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.963
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0843
_refine_ls_restrained_S_all      0.972
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1831P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2344
_refine_ls_wR_factor_ref         0.2631
_refine_special_details          
;The initial structure solution clearly revealed the Zn atoms, terephthalic 
 acid, and some atoms from pyridine rings of meso-a,b-di(4-pyridyl) glycol (DPG)
 fragments. The rest of atoms of pyridine fragments were revealed after the 
 first refinement from difference Fourier map. The central glycol fragment that 
 links the pyridine fragments is badly disordered and cannot be obtained from 
 difference Fourier map. The same situation happens in isostructural structure 
 of KSU-1 (refcode LOJYUH), which contains aminoterephthalic acid instead of 
 terephthalic acid. The coordinates for the central glycol fragment were 
 geometrically derived from LOJYUH and refined with restraints. The DPG fragment
 was disordered over two positions and refined with occupancies 0.5 each.,SQUEEZE
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(8)
 0.44(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
3. Restrained distances
 C1-C2 = C2-C3 = C3-C4 = C4-C5
 1.37 with sigma of 0.02
 C6-O1
 1.37 with sigma of 0.02
 N1-C1 = N1-C5
 1.33 with sigma of 0.02
 C1-C5 = N1-C2 = C1-C3 = C2-C4 = C3-C5 = N1-C4 = C1'-C5' = C2'-C4'
 2.3 with sigma of 0.02
 O1-C3
 2.4 with sigma of 0.02
 O1-C6_$1
 2.33 with sigma of 0.02
 C3-C6_$1
 2.48 with sigma of 0.02
 C6-C6_$1
 1.48 with sigma of 0.005
 C3-C6
 1.52 with sigma of 0.005
 O1-O1_$1 = O1'-O1'_$1
 3 with sigma of 0.01
 O1'-C6
 1.35 with sigma of 0.02
 C1'-C4'
 2.7 with sigma of 0.01
 C2-C6 \\sim C4-C6
 with sigma of 0.02
4. Restrained planarity
 N1, C1, C2, C3, C4, C5, C6
 with sigma of 0.02
 C2', C1', C3, C4', C5', N1
 with sigma of 0.001
5. Rigid bond restraints
 O1', C31, C32
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1', C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C3, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N1, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C3
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
Uanis(C4') \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
7. Others
 Fixed Sof: C1(0.5) H1(0.5) C2(0.5) H2(0.5) C4(0.5) H4(0.5) C5(0.5) H5(0.5)
 H6A(0.5) H6B(0.5) O1(0.5) H1A(0.5) O1'(0.5) H1'(0.5) C5'(0.5) H5'(0.5)
 C4'(0.5) H4'(0.5) C1'(0.5) H1'A(0.5) C2'(0.5) H2'(0.5)
8.a Riding coordinates:
 O1(H1A), O1'(H1')
8.b Ternary CH refined with riding coordinates:
 C6(H6A), C6(H6B)
8.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C23(H23), C24(H24), C33(H33), C34(H34),
 C5'(H5'), C4'(H4'), C1'(H1'A), C2'(H2')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.50001(5) 0.49977(5) 0.09067(5) 0.0962(4) Uani 1 1 d . . . . .
N1 N 0.5030(5) 0.4999(4) 0.2152(5) 0.147(3) Uani 1 1 d D U . . .
C1 C 0.5547(11) 0.5425(12) 0.2683(12) 0.207(13) Uani 0.5 1 d D U P A 1
H1 H 0.5958 0.5825 0.2462 0.249 Uiso 0.5 1 calc R U P A 1
C2 C 0.5528(11) 0.5327(11) 0.3521(10) 0.228(18) Uani 0.5 1 d D U P A 1
H2 H 0.5920 0.5647 0.3850 0.274 Uiso 0.5 1 calc R U P A 1
C3 C 0.4966(6) 0.4786(5) 0.3866(7) 0.226(8) Uani 1 1 d D U . . .
C4 C 0.4415(11) 0.4311(12) 0.3306(11) 0.232(13) Uani 0.5 1 d D U P A 1
H4 H 0.4010 0.3898 0.3514 0.278 Uiso 0.5 1 calc R U P A 1
C5 C 0.4465(12) 0.4440(12) 0.2525(11) 0.202(9) Uani 0.5 1 d D U P A 1
H5 H 0.4079 0.4122 0.2188 0.242 Uiso 0.5 1 calc R U P A 1
C6 C 0.4837(7) 0.4567(7) 0.4772(7) 0.33(2) Uani 1 1 d D U . . .
H6A H 0.4408 0.4601 0.4924 0.402 Uiso 0.5 1 calc R U P B 1
H6B H 0.4875 0.4129 0.4844 0.402 Uiso 0.5 1 calc R U P C 2
O1 O 0.4688(8) 0.3924(8) 0.5039(15) 0.36(3) Uani 0.5 1 d D . P D 1
H1A H 0.5042 0.3871 0.4975 0.547 Uiso 0.5 1 d R U P D 1
O1' O 0.4184(10) 0.4432(10) 0.5084(15) 0.32(2) Uani 0.5 1 d D U P D 2
H1' H 0.3858 0.4058 0.4871 0.483 Uiso 0.5 1 d R U P D 2
O21 O 0.6017(3) 0.5256(3) -0.0690(5) 0.114(2) Uani 1 1 d . . . . .
O22 O 0.6020(3) 0.5260(4) 0.0706(6) 0.126(3) Uani 1 1 d . . . . .
C21 C 0.6297(7) 0.5298(7) 0.0004(11) 0.146(5) Uani 1 1 d . . . . .
C22 C 0.7040(5) 0.5401(5) -0.0012(10) 0.133(4) Uani 1 1 d . . . . .
C23 C 0.7396(8) 0.5431(9) -0.0754(8) 0.154(5) Uani 1 1 d . . . . .
H23 H 0.7177 0.5418 -0.1264 0.185 Uiso 1 1 calc R U . . .
C24 C 0.8070(7) 0.5481(9) -0.0746(7) 0.145(4) Uani 1 1 d . . . . .
H24 H 0.8331 0.5568 -0.1241 0.174 Uiso 1 1 calc R U . . .
O31 O 0.5264(5) 0.6035(5) 0.0682(4) 0.146(3) Uani 1 1 d . . . . .
O32 O 0.5261(6) 0.6035(5) -0.0692(4) 0.168(4) Uani 1 1 d . . . . .
C31 C 0.5282(6) 0.6312(5) -0.0007(4) 0.106(3) Uani 1 1 d . U . . .
C32 C 0.5380(5) 0.7057(5) 0.0004(5) 0.101(2) Uani 1 1 d . U . . .
C33 C 0.5386(6) 0.7389(5) -0.0734(7) 0.122(3) Uani 1 1 d . . . . .
H33 H 0.5407 0.7184 -0.1241 0.146 Uiso 1 1 calc R U . . .
C34 C 0.5362(5) 0.7988(5) -0.0731(7) 0.118(3) Uani 1 1 d . . . . .
H34 H 0.5334 0.8190 -0.1236 0.141 Uiso 1 1 calc R U . . .
C5' C 0.4595(10) 0.5175(8) 0.2590(12) 0.173(11) Uani 0.5 1 d D . P A 2
H5' H 0.4333 0.5358 0.2318 0.207 Uiso 0.5 1 calc R U P A 2
C4' C 0.4546(10) 0.5076(8) 0.3460(17) 0.180(11) Uani 0.5 1 d D U P A 2
H4' H 0.4250 0.5193 0.3775 0.216 Uiso 0.5 1 calc R U P A 2
C1' C 0.5389(7) 0.4745(5) 0.2548(16) 0.189(13) Uani 0.5 1 d D . P A 2
H1'A H 0.5687 0.4627 0.2239 0.227 Uiso 0.5 1 calc R U P A 2
C2' C 0.5357(7) 0.4655(5) 0.3294(16) 0.176(11) Uani 0.5 1 d D . P A 2
H2' H 0.5638 0.4469 0.3507 0.211 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 Zn1 2.9247(16) 4_665 ?
Zn1 N1 2.010(9) . ?
Zn1 O21 1.992(6) 4_665 ?
Zn1 O22 1.995(6) . ?
Zn1 O31 2.036(8) . ?
Zn1 O32 2.033(9) 4_665 ?
N1 C1 1.337(19) . ?
N1 C5 1.348(18) . ?
N1 C5' 1.37(2) . ?
N1 C1' 1.31(2) . ?
C1 H1 0.9400 . ?
C1 C2 1.365(19) . ?
C2 H2 0.9400 . ?
C2 C3 1.308(17) . ?
C3 C4 1.431(17) . ?
C3 C6 1.518(7) . ?
C3 C4' 1.48(3) . ?
C3 C2' 1.37(2) . ?
C4 H4 0.9400 . ?
C4 C5 1.283(19) . ?
C5 H5 0.9400 . ?
C6 C6 1.476(7) 4_666 ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 O1 1.323(19) . ?
C6 O1' 1.38(2) . ?
O1 H1A 0.8301 . ?
O1' H1' 0.8300 . ?
O21 Zn1 1.992(6) 4_665 ?
O21 C21 1.252(15) . ?
O22 C21 1.263(16) . ?
C21 C22 1.498(15) . ?
C22 C23 1.403(17) . ?
C22 C24 1.421(16) 5_655 ?
C23 H23 0.9400 . ?
C23 C24 1.396(18) . ?
C24 C22 1.421(16) 5_655 ?
C24 H24 0.9400 . ?
O31 C31 1.252(9) . ?
O32 Zn1 2.033(8) 4_665 ?
O32 C31 1.244(9) . ?
C31 C32 1.505(12) . ?
C32 C33 1.385(11) . ?
C32 C34 1.366(12) 6_565 ?
C33 H33 0.9400 . ?
C33 C34 1.310(13) . ?
C34 C32 1.366(12) 6_565 ?
C34 H34 0.9400 . ?
C5' H5' 0.9400 . ?
C5' C4' 1.42(3) . ?
C4' H4' 0.9400 . ?
C1' H1'A 0.9400 . ?
C1' C2' 1.22(3) . ?
C2' H2' 0.9400 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Zn1 Zn1 178.1(3) . 4_665 ?
N1 Zn1 O31 100.7(3) . . ?
N1 Zn1 O32 101.6(3) . 4_665 ?
O21 Zn1 Zn1 80.0(3) 4_665 4_665 ?
O21 Zn1 N1 99.7(4) 4_665 . ?
O21 Zn1 O22 86.8(3) 4_665 . ?
O21 Zn1 O31 159.6(3) 4_665 . ?
O21 Zn1 O32 90.3(3) 4_665 4_665 ?
O22 Zn1 Zn1 80.6(3) . 4_665 ?
O22 Zn1 N1 97.6(4) . . ?
O22 Zn1 O31 89.8(2) . . ?
O22 Zn1 O32 160.9(3) . 4_665 ?
O31 Zn1 Zn1 79.67(17) . 4_665 ?
O32 Zn1 Zn1 80.26(17) 4_665 4_665 ?
O32 Zn1 O31 86.4(5) 4_665 . ?
C1 N1 Zn1 131.1(9) . . ?
C1 N1 C5 113.1(12) . . ?
C5 N1 Zn1 115.5(9) . . ?
C5' N1 Zn1 119.4(10) . . ?
C1' N1 Zn1 120.7(13) . . ?
C1' N1 C5' 119.2(14) . . ?
N1 C1 H1 117.3 . . ?
N1 C1 C2 125.3(16) . . ?
C2 C1 H1 117.3 . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.1(15) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 115.5(12) . . ?
C2 C3 C6 129.0(11) . . ?
C4 C3 C6 115.4(10) . . ?
C4' C3 C6 120.1(14) . . ?
C2' C3 C6 128.4(13) . . ?
C2' C3 C4' 110.7(14) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(17) . . ?
C5 C4 H4 119.5 . . ?
N1 C5 H5 117.5 . . ?
C4 C5 N1 124.9(17) . . ?
C4 C5 H5 117.5 . . ?
C3 C6 H6A 104.4 . . ?
C3 C6 H6B 108.5 . . ?
C6 C6 C3 105.4(12) 4_666 . ?
C6 C6 H6A 104.4 4_666 . ?
C6 C6 H6B 108.5 4_666 . ?
O1 C6 C3 123.2(16) . . ?
O1 C6 C6 113.3(10) . 4_666 ?
O1 C6 H6A 104.4 . . ?
O1' C6 C3 115.2(17) . . ?
O1' C6 C6 110.6(11) . 4_666 ?
O1' C6 H6B 108.5 . . ?
C6 O1 H1A 110.0 . . ?
C6 O1' H1' 109.3 . . ?
C21 O21 Zn1 126.6(8) . 4_665 ?
C21 O22 Zn1 125.3(9) . . ?
O21 C21 O22 127.1(11) . . ?
O21 C21 C22 115.7(14) . . ?
O22 C21 C22 117.2(14) . . ?
C23 C22 C21 122.3(14) . . ?
C23 C22 C24 118.0(9) . 5_655 ?
C24 C22 C21 119.7(13) 5_655 . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(12) . . ?
C24 C23 H23 119.6 . . ?
C22 C24 H24 120.0 5_655 . ?
C23 C24 C22 120.0(10) . 5_655 ?
C23 C24 H24 120.0 . . ?
C31 O31 Zn1 127.1(6) . . ?
C31 O32 Zn1 126.7(6) . 4_665 ?
O31 C31 C32 116.7(7) . . ?
O32 C31 O31 125.2(8) . . ?
O32 C31 C32 118.1(7) . . ?
C33 C32 C31 119.8(8) . . ?
C34 C32 C31 121.1(8) 6_565 . ?
C34 C32 C33 118.5(9) 6_565 . ?
C32 C33 H33 119.8 . . ?
C34 C33 C32 120.4(11) . . ?
C34 C33 H33 119.8 . . ?
C32 C34 H34 119.5 6_565 . ?
C33 C34 C32 121.0(11) . 6_565 ?
C33 C34 H34 119.5 . . ?
N1 C5' H5' 120.6 . . ?
N1 C5' C4' 118.8(16) . . ?
C4' C5' H5' 120.6 . . ?
C3 C4' H4' 120.4 . . ?
C5' C4' C3 119.1(15) . . ?
C5' C4' H4' 120.4 . . ?
N1 C1' H1'A 118.3 . . ?
C2' C1' N1 123.4(16) . . ?
C2' C1' H1'A 118.3 . . ?
C3 C2' H2' 115.6 . . ?
C1' C2' C3 128.8(16) . . ?
C1' C2' H2' 115.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 N1 C1 C2 -173.2(8) . . . . ?
Zn1 N1 C5 C4 173.5(16) . . . . ?
Zn1 N1 C5' C4' 171.1(5) . . . . ?
Zn1 N1 C1' C2' -171.0(5) . . . . ?
Zn1 O21 C21 O22 -7.8(18) 4_665 . . . ?
Zn1 O21 C21 C22 171.8(6) 4_665 . . . ?
Zn1 O22 C21 O21 8.1(18) . . . . ?
Zn1 O22 C21 C22 -171.5(6) . . . . ?
Zn1 O31 C31 O32 -13.1(18) . . . . ?
Zn1 O31 C31 C32 170.6(7) . . . . ?
Zn1 O32 C31 O31 12.6(19) 4_665 . . . ?
Zn1 O32 C31 C32 -171.1(7) 4_665 . . . ?
N1 C1 C2 C3 -1.2(8) . . . . ?
N1 C5' C4' C3 -0.01(15) . . . . ?
N1 C1' C2' C3 0.00(6) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
C1 C2 C3 C4 2.9(16) . . . . ?
C1 C2 C3 C6 178.6(10) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C2 C3 C6 C6 9(2) . . . 4_666 ?
C2 C3 C6 O1 -122.8(19) . . . . ?
C3 C4 C5 N1 3(3) . . . . ?
C4 C3 C6 C6 -175.0(14) . . . 4_666 ?
C4 C3 C6 O1 53(2) . . . . ?
C5 N1 C1 C2 -0.1(8) . . . . ?
C6 C3 C4 C5 -179.9(16) . . . . ?
C6 C3 C4' C5' -170.5(8) . . . . ?
C6 C3 C2' C1' 169.6(8) . . . . ?
O21 C21 C22 C23 -1.4(17) . . . . ?
O21 C21 C22 C24 177.6(11) . . . 5_655 ?
O22 C21 C22 C23 178.3(11) . . . . ?
O22 C21 C22 C24 -2.7(16) . . . 5_655 ?
C21 C22 C23 C24 -175.9(11) . . . . ?
C22 C23 C24 C22 8.8(18) . . . 5_655 ?
C24 C22 C23 C24 5.1(17) 5_655 . . . ?
O31 C31 C32 C33 -178.3(9) . . . . ?
O31 C31 C32 C34 -7.5(14) . . . 6_565 ?
O32 C31 C32 C33 5.1(15) . . . . ?
O32 C31 C32 C34 175.9(10) . . . 6_565 ?
C31 C32 C33 C34 169.8(9) . . . . ?
C32 C33 C34 C32 4.4(12) . . . 6_565 ?
C34 C32 C33 C34 -1.2(14) 6_565 . . . ?
C5' N1 C1' C2' 0.00(12) . . . . ?
C4' C3 C6 C6 -101.7(6) . . . 4_666 ?
C4' C3 C6 O1' 20.4(13) . . . . ?
C4' C3 C2' C1' 0.00(5) . . . . ?
C1' N1 C5' C4' 0.00(15) . . . . ?
C2' C3 C6 C6 89.6(9) . . . 4_666 ?
C2' C3 C6 O1' -148.3(12) . . . . ?
C2' C3 C4' C5' 0.01(10) . . . . ?

_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 1153 electrons were 
found in a volume of 4689Å³ in 1 void per unit cell. 
This is consistent with the presence of 
29[C3H7NO] per Unit Cell which account for 1160 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 -0.004 -0.016 4689 1153 '29 DMF'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.592
_oxdiff_exptl_absorpt_empirical_full_min 0.714
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(8)
2 0.44(8)

_vrf_PLAT230_exp_378a_auto_sq    
;
PROBLEM: Hirshfeld Test Diff for C22 --C24_f . 7.7 s.u.
RESPONSE:
The crystals had large voids with badly disordered solvent molecules and ligands
;
_vrf_PLAT341_exp_378a_auto_sq    
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.01825 Ang.
RESPONSE:
The crystals had large voids with badly disordered solvent molecules and ligands
All crystals were poorly diffracting crystals which is a common problem for MOF
;
_vrf_PLAT420_exp_378a_auto_sq    
;
PROBLEM: D-H Bond Without Acceptor O1' --H1'A . Please Check
RESPONSE: 
This part of molecule was especially disordered. In addition, the disordered 
solvent was not revealed in the experiment, but was taken into account 
implicitly using SQUEEZE from the PLATON package. 
Hence, possible hydrogen bonds between ligand and solvent cannot be revealed.
;
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMF'
